Information card for entry 2200556

Structure parameters

• Common name: asco6d
• Chemical name: desoxazoline-ascidiacyclamide dimer (DMF & H2O solvated) cyclo(-Ile-Thr-D-Val-Thz-Ile-D-alloIle-D-Val-Thz-)2 [Thz = thiazole, Thr = (2S,3R), D-alloThr = (2R,3R)]
• Formula: C81 H135 N19 O20 S4
• Calculated formula: C81 H135 N19 O20 S4
• Title of publication: A β-sheet structure formed by C‒H···O hydrogen bonds between the thiazole rings and amide bonds of a dimeric desoxazoline ascidiacyclamide analogue
• Authors of publication: Asano, Akiko; Taniguchi, Taizo; Sasaki, Masahiro; Hasegawa, Hiroshi; Katsuya, Yoshio; Doi, Mitsunobu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: o834 - o838
• a: 11.5563 ± 0.0001 Å
• b: 9.9957 ± 0.0002 Å
• c: 42.9208 ± 0.001 Å
• α: 90°
• β: 91.3492 ± 0.0015°
• γ: 90°
• Cell volume: 4956.55 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.2592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.248
• Diffraction radiation wavelength: 0.836 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes